Fluorine in PDB 5j8u: Crystal Structure of HSP90-Alpha N-Domain L107A Mutant in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2, 4]Triazol-3-One

The structure of Crystal Structure of HSP90-Alpha N-Domain L107A Mutant in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2, 4]Triazol-3-One, PDB code: 5j8u was solved by M.Amaral, P.Matias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.02 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	130.232, 64.942, 88.098, 90.00, 130.34, 90.00
R / Rfree (%)	21.8 / 24.7

The binding sites of Fluorine atom in the Crystal Structure of HSP90-Alpha N-Domain L107A Mutant in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2, 4]Triazol-3-One (pdb code 5j8u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of HSP90-Alpha N-Domain L107A Mutant in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2, 4]Triazol-3-One, PDB code: 5j8u:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of HSP90-Alpha N-Domain L107A Mutant in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2, 4]Triazol-3-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of HSP90-Alpha N-Domain L107A Mutant in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2, 4]Triazol-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:42.1 occ:1.00 F21 A:6DL301 0.0 42.1 1.0 C15 A:6DL301 1.4 36.5 1.0 C14 A:6DL301 2.4 32.2 1.0 C16 A:6DL301 2.4 35.9 1.0 N13 A:6DL301 2.7 31.3 1.0 C12 A:6DL301 3.2 32.2 1.0 O A:GLY108 3.2 39.6 1.0 O20 A:6DL301 3.3 31.6 1.0 O A:HOH556 3.5 49.6 1.0 CA A:GLY108 3.6 32.2 1.0 C9 A:6DL301 3.6 31.2 1.0 C19 A:6DL301 3.7 30.2 1.0 C17 A:6DL301 3.7 34.0 1.0 SD A:MET98 3.7 29.3 1.0 C A:GLY108 3.8 38.0 1.0 C5 A:6DL301 3.9 28.3 1.0 CG A:MET98 4.0 26.6 1.0 N11 A:6DL301 4.1 31.5 1.0 O A:HOH442 4.1 35.0 1.0 C18 A:6DL301 4.1 32.5 1.0 O A:ALA107 4.2 34.0 1.0 C4 A:6DL301 4.3 29.0 1.0 N10 A:6DL301 4.4 32.0 1.0 O A:HOH537 4.4 56.5 1.0 N A:GLY108 4.5 31.2 1.0 NZ A:LYS58 4.5 54.8 1.0 C A:ALA107 4.7 35.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of HSP90-Alpha N-Domain L107A Mutant in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2, 4]Triazol-3-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of HSP90-Alpha N-Domain L107A Mutant in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2, 4]Triazol-3-One within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:41.5 occ:1.00 F21 B:6DL301 0.0 41.5 1.0 C15 B:6DL301 1.3 37.2 1.0 C14 B:6DL301 2.4 32.6 1.0 C16 B:6DL301 2.4 38.9 1.0 N13 B:6DL301 2.8 31.1 1.0 C12 B:6DL301 3.2 32.0 1.0 O20 B:6DL301 3.3 32.3 1.0 ND2 B:ASN106 3.4 47.3 1.0 O B:HOH577 3.4 48.7 1.0 C19 B:6DL301 3.6 34.0 1.0 C17 B:6DL301 3.7 37.3 1.0 C9 B:6DL301 3.7 27.7 1.0 SD B:MET98 3.9 32.0 1.0 C5 B:6DL301 4.1 26.4 1.0 C18 B:6DL301 4.1 36.9 1.0 CG B:MET98 4.2 29.7 1.0 OD1 B:ASN106 4.2 46.2 1.0 N11 B:6DL301 4.2 26.9 1.0 CG B:ASN106 4.2 54.4 1.0 NZ B:LYS58 4.3 47.1 1.0 C4 B:6DL301 4.4 26.8 1.0 N10 B:6DL301 4.5 27.1 1.0 O B:HOH476 4.7 49.3 1.0 O B:HOH521 4.8 42.9 1.0

M.Amaral, D.B.Kokh, J.Bomke, A.Wegener, H.P.Buchstaller, H.M.Eggenweiler, P.Matias, C.Sirrenberg, R.C.Wade, M.Frech. Protein Conformational Flexibility Modulates Kinetics and Thermodynamics of Drug Binding. Nat Commun V. 8 2276 2017.
ISSN: ESSN 2041-1723
PubMed: 29273709
DOI: 10.1038/S41467-017-02258-W